Journal
PHYSICAL REVIEW B
Volume 85, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.195464
Keywords
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Funding
- US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]
- NSF [DMR-1104994]
- DOE [DE-SC0002623]
- China MOST [2012CB934001]
- NERSC under US DOE [DE-AC02-05CH11231]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1104994] Funding Source: National Science Foundation
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A p-T phase diagram of graphene nanoribbons (GNRs) terminated by hydrogen atoms is established based on first-principles calculations, where the stable phase at standard conditions (25 degrees C and 1 bar) is found to be a zigzag GNR (zzGNR). The stability of this new GNR is understood based on an electron-counting model, which predicts semiconducting nonmagnetic zzGNRs. Quantum confinement of Dirac fermions in the stable zzGNRs is found to be qualitatively different from that in ordinary semiconductors. Bifurcation of the band gap is predicted to take place, leading to the formation of polymorphs with distinct band gaps but equal thermodynamic stability. A tight-binding model analysis reveals the role of edge symmetry on the band-gap bifurcation.
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